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Density functional theory study of the role of benzylic hydrogen atoms in the antioxidant properties of lignans

Physics, La Trobe University, Victoria, 3086, AustraliaAdam Mechler AuthorsSearch for Quan V. Vo in:Nature Research journals • PubMed • Google Scholar Search for Pham Cam Nam in:Nature Research journals ... . Competing Interests The authors declare no competing interests. Corresponding authors Correspondence to Quan V. Vo or Pham Cam Nam. Electronic supplementary material Supplementary Information Rights

Decarboxylation of metastable methyl benzoate molecular ions

By using a combination of mass spectrometric methodologies and density functional theory calculations [DFT/B3LYP/6-311 ++ G(d, p)], it is proposed that the decarboxylation of metastable methyl benzoate molecular ions occurs via distonic and ion-neutral complex (INC) intermediates. The same INC involving a complex between the benzyl radical and protonated carbon dioxide is also...